1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 537855
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1nc(cn1CC1CCN(C(=O)CSc2ccccc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C17H23N5OS/c18-10-15-12-22(20-19-15)11-14-6-8-21(9-7-14)17(23)13-24-16-4-2-1-3-5-16/h1-5,12,14H,6-11,13,18H2
• InChIKey: QKBVICDLIHSIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: 1-[1-({1-[(phenylthio)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6323082
• LogD (pH = 7.4): 0.032774445
• Log P: 0.9332297
• 摩尔折射率: 108.2153 cm^3
• 极化性: 37.39762 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6